About 2-[1-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone
2-[1-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone (PubChem CID 59176494) has the molecular formula C29H36N6O2
and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[1-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone.
Molecular Properties
| Compound Name | 2-[1-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone |
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| PubChem CID | 59176494 |
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| Molecular Formula | C29H36N6O2 |
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| Molecular Weight | 500.65 g/mol |
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| Exact Mass | 500.29 |
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| IUPAC Name | 2-[1-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone |
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| SMILES | Cc1cccnc1CN(CCCCN)Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12 |
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| InChI | InChI=1S/C29H36N6O2/c1-22-7-6-12-31-25(22)19-33(14-5-4-11-30)20-26-29-24(10-13-32-26)23-8-2-3-9-27(23)35(29)21-28(36)34-15-17-37-18-16-34/h2-3,6-10,12-13H,4-5,11,14-21,30H2,1H3 |
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| InChIKey | TXTDPPRSFZXQSH-UHFFFAOYSA-N |
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| XLogP | 3.49 |
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| TPSA | 89.51 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.65 |
| LogP ≤ 5 | 3.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[1-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone (CID 59176494) is 2-[1-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[1-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[1-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone is Cc1cccnc1CN(CCCCN)Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12.
What is the InChIKey of 2-[1-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?
The InChIKey is TXTDPPRSFZXQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-22-7-6-12-31-25(22)19-33(14-5-4-11-30)20-26-29-24(10-13-32-26)23-8-2-3-9-27(23)35(29)21-28(36)34-15-17-37-18-16-34/h2-3,6-10,12-13H,4-5,11,14-21,30H2,1H3.
What are the key properties of 2-[1-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?
2-[1-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone has a molecular weight of 500.65 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 59176494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).